CID 102005111

[(2s,3r,4r,5r,6s)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C29H26O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
InChI
InChI=1S/C29H26O16/c1-9-20(35)24(39)27(44-28(40)11-5-16(33)22(37)17(34)6-11)29(42-9)45-26-23(38)19-13(30)7-12(41-2)8-18(19)43-25(26)10-3-14(31)21(36)15(32)4-10/h3-9,20,24,27,29-37,39H,1-2H3/t9-,20-,24+,27+,29-/m0/s1
InChIKey
SFIHNCQUDFDWQA-HOQGYKEASA-N
Compound name
[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.1221 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.12938 238.8
[M+Na]+ 653.11132 245.0
[M-H]- 629.11482 237.5
[M+NH4]+ 648.15592 241.6
[M+K]+ 669.08526 237.3
[M+H-H2O]+ 613.11936 229.3
[M+HCOO]- 675.12030 243.4
[M+CH3COO]- 689.13595 247.4
[M+Na-2H]- 651.09677 261.7
[M]+ 630.12155 254.2
[M]- 630.12265 254.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.